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Quercetin 7-O-Glucoside
CAS: 491-50-9 | C21H20O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-50-9
Molecular Formula:
C21H20O12
Molecular Mass:
464.38 g/mol
Names and Synonyms:
Quercetin 7-O-Glucoside
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-
Quercimeritrin
2-(3,4-Dihydroxyphenyl)-7-(β-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one
C.I. 75710
Quercimeritroside
Quercetin 7-O-β-D-glucopyranoside
Quercetin 7-β-D-glucopyranoside
Quercetin 7-O-glucoside
Quercetin 7-O-β-D-glucoside
NSC 115917
Quercimetrin
Quercetin 7-O-β-glucopyranoside
Identifiers:
SMILES:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChI:
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
Key Properties
Melting Point
248 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 464.38 g/mol | CAS Common Chemistry |
| 464.37900000000013 g/mol | RDKit | |
| 464.09547607999986 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BBFYUPYFXSSMNV-HMGRVEAOSA-N | CAS Common Chemistry |
| Melting Point | 248 °C | CAS Common Chemistry |
| Name | Quercetin 7-O-glucoside | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 210.50999999999996 Ų | RDKit |
| LogP | -0.5389000000000004 | RDKit |
| Molar Refractivity | 108.9744 | RDKit |
